[(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate

C13H26O4 — CID 134992794

IUPAC[(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate
SMILESCC[C@@H](O)C[C@H](O)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C13H26O4/c1-6-10(14)7-11(15)9(2)8-17-12(16)13(3,4)5/h9-11,14-15H,6-8H2,1-5H3/t9-,10+,11-/m0/s1
InChIKeyUNFOFDGWVYYTCL-AXFHLTTASA-N
MW246.35 g/mol
LogP1.73
Rot. Bonds6

About [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate

[(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate (PubChem CID 134992794) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate
PubChem CID134992794
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name[(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate
SMILESCC[C@@H](O)C[C@H](O)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C13H26O4/c1-6-10(14)7-11(15)9(2)8-17-12(16)13(3,4)5/h9-11,14-15H,6-8H2,1-5H3/t9-,10+,11-/m0/s1
InChIKeyUNFOFDGWVYYTCL-AXFHLTTASA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate
CID 11368551
(5-Hydroxy-6-methyloctyl) acetate
CID 15812214
6-(Acetyloxymethyl)-3,7-dihydroxyheptanoic acid
CID 90733194
[(5R)-5-hydroxy-2,6,6-trimethylheptan-3-yl] 2-methylpropanoate
CID 134854868
[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate
CID 134931595
[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate
CID 10491601
[(3R,4S,5R,6R,7R)-5,7-dihydroxy-2,4,6,8-tetramethylnonan-3-yl] 2-methylpropanoate
CID 10566302
[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6,8-trimethylnonan-3-yl] 2-methylpropanoate
CID 10850917
[(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate
CID 11831669
[(2R)-2-[(1R,2R)-2-[(1R)-1-hydroxypropyl]cyclopropyl]propyl] 2,2-dimethylpropanoate
CID 12188553
[(2S,3R,4R)-3,5-dihydroxy-2,4-dimethylpentyl] 2,2-dimethylpropanoate
CID 12188564
[(3R,4R,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate
CID 15506241

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate (CID 134992794) is [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate is CC[C@@H](O)C[C@H](O)[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate?
The InChIKey is UNFOFDGWVYYTCL-AXFHLTTASA-N. The full InChI is InChI=1S/C13H26O4/c1-6-10(14)7-11(15)9(2)8-17-12(16)13(3,4)5/h9-11,14-15H,6-8H2,1-5H3/t9-,10+,11-/m0/s1.
What are the key properties of [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate?
[(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate has a molecular weight of 246.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3,5-dihydroxy-2-methylheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134992794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).